PM7 Accuracy

caprolactam    966 Caprolactam

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   956 2-Hydroxy-6-methylpyridineC6H7NO
   957 2-Methyl-3-pyridinolC6H7NO
   958 3-Hydroxy-2-methylpyridineC6H7NO
   959 3-Hydroxy-6-methylpyridineC6H7NO
   960 4-Hydroxy-2-methylpyridineC6H7NO
   961 6-Methyl-2(1H)-pyridinoneC6H7NO
   962 m-Amino phenolC6H7NO
   963 o-Amino phenolC6H7NO
   964 p-Amino phenolC6H7NO
   965 Trimethyl isoxazoleC6H9NO
   966 Caprolactam C6H11NO
   967 Cyclohexanone oximeC6H11NO
   968 N,N-Diethyl acetamideC6H13NO
   969 N,N-DimethylbutyramineC6H13NO
   970 BenzoxazoleC7H5NO
   971 IsocyanatobenzeneC7H5NO
   972 BenzamideC7H7NO
   973 N,N-Dimethylamino-2,4-pentadiene-5-alC7H11NO
   974 2-Methoxy-3,3-dimethylbutanenitrileC7H13NO
   975 N,N-DiethylaminoacetoneC7H15NO
   976 N,N-Dimethyl-tert-butylcarboxamideC7H15NO


DHf: -57.3 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Caprolactam
 H=-57.27 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.54250579  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53462325  1  112.8125460  1    0.0000000  0     2     1     0
  C     1.53404102  1  113.1279994  1   43.4089967  1     3     2     1
  C     1.53827590  1  114.1707017  1  -75.4164925  1     4     3     2
  C     1.51092632  1  113.9708086  1    1.1658658  1     5     4     3
  N     1.39214846  1  119.1486796  1   64.1640178  1     6     5     4
  O     1.21544727  1  122.4889709  1  175.4704157  1     6     5     7
  H     1.11460226  1  109.8805595  1  -74.9671693  1     1     2     3
  H     1.11288727  1  110.0678078  1 -116.6767381  1     1     2     9
  H     1.10642899  1  109.9534661  1 -122.1730751  1     2     1     3
  H     1.10632476  1  108.8332460  1 -115.4762816  1     2     1    11
  H     1.10915810  1  110.1113026  1 -123.3539519  1     3     2     4
  H     1.10798219  1  109.1002234  1 -114.6378882  1     3     2    13
  H     1.10891719  1  108.7920694  1 -121.8189636  1     4     3     5
  H     1.10687452  1  109.4629002  1 -114.6346019  1     4     3    15
  H     1.11291005  1  109.7429793  1 -120.8721958  1     5     4     6
  H     1.10838499  1  110.6237683  1 -115.6087944  1     5     4    17
  H     1.01342562  1  117.1410065  1 -171.1618881  1     7     6     5